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ASINEX-ZINC00883455

 MMsINC code: MMs00207047
Type: Neutral
Formula: C25H26N4O3S
SMILES:   s1cccc1C(N(C(=O)c1nccnc1)c1cc(ccc1)C(=O)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C25H26N4O3S/c1-17(30)18-7-5-10-20(15-18)29(25(32)21-16-26-12-13-27-21)23(22-11-6-14-33-22)24(31)28-19-8-3-2-4-9-19/h5-7,10-16,19,23H,2-4,8-9H2,1H3,(H,28,31)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.574 g/mol  logS: -4.41607  SlogP: 4.6732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214597  Sterimol/B1: 2.39282  Sterimol/B2: 3.64541  Sterimol/B3: 8.05785
  Sterimol/B4: 8.4723  Sterimol/L: 17.2902 
 
 Surface and Volume Properties
  Accessible surface: 724.62  Positive charged surface: 490.6  Negative charged surface: 234.02  Volume: 432.375
  Hydrophobic surface: 637.859  Hydrophilic surface: 86.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.